5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine

C16H22N4S — CID 167269235

IUPAC5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine
SMILESCSCC1CN(c2ccc(C(C)C)c3nc(N)ncc23)C1
InChIInChI=1S/C16H22N4S/c1-10(2)12-4-5-14(20-7-11(8-20)9-21-3)13-6-18-16(17)19-15(12)13/h4-6,10-11H,7-9H2,1-3H3,(H2,17,18,19)
InChIKeyJPHJFTICCKUJRC-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.13
Rot. Bonds4

About 5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine

5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine (PubChem CID 167269235) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine.

Molecular Properties

Compound Name5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine
PubChem CID167269235
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine
SMILESCSCC1CN(c2ccc(C(C)C)c3nc(N)ncc23)C1
InChIInChI=1S/C16H22N4S/c1-10(2)12-4-5-14(20-7-11(8-20)9-21-3)13-6-18-16(17)19-15(12)13/h4-6,10-11H,7-9H2,1-3H3,(H2,17,18,19)
InChIKeyJPHJFTICCKUJRC-UHFFFAOYSA-N
XLogP3.13
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine?
The IUPAC name of 5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine (CID 167269235) is 5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine.
What is the SMILES notation for 5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine?
The canonical SMILES for 5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine is CSCC1CN(c2ccc(C(C)C)c3nc(N)ncc23)C1.
What is the InChIKey of 5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine?
The InChIKey is JPHJFTICCKUJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-10(2)12-4-5-14(20-7-11(8-20)9-21-3)13-6-18-16(17)19-15(12)13/h4-6,10-11H,7-9H2,1-3H3,(H2,17,18,19).
What are the key properties of 5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine?
5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine has a molecular weight of 302.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine is sourced from PubChem (CID 167269235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).